Spectrum CCMSLIB00000479707 for Isocitric acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
320-77-4
1198
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
ODBLHEXUDAPZAU-UHFFFAOYSA-N
C6H8O7
192.027002596
O=C(O)CC(C(=O)O)C(O)C(=O)O

Mass Spectral Metadata

NameValue
MS2
DI-ESI
Commercial
Orbitrap
192.027
1
IsoCitric acid_neg2.mzXML
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
2.115861337133657
0.6573292827225768
193.04
[M-H]-
10465.568814753387 ppm
2.020273403999994 Da